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Molecule
4-Methyl-3-Nitroaniline
CAS: 119-32-4 · C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-32-4
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
119-32-4
SMILES
Cc1ccc(N)cc1[N+](=O)[O-]
InChI Key
GDIIPKWHAQGCJF-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3
Names and Synonyms
- 4-Methyl-3-Nitroaniline Systematic Name
- Benzenamine, 4-methyl-3-nitro- Synonym
- p-Toluidine, 3-nitro- Synonym
- 4-Methyl-3-nitrobenzenamine Synonym
- 3-Nitro-4-methylaniline Synonym
- 2-Nitro-4-aminotoluene Synonym
- 3-Nitro-p-toluidine Synonym
- 4-Amino-2-nitrotoluene Synonym
- 4-Methyl-3-nitroaniline Synonym
- m-Nitro-p-toluidine Synonym
- 5-Nitro-4-toluidine Synonym
- 3-Nitro-4-toluidine Synonym
- 1-Amino-3-nitro-4-methylbenzene Synonym
- NSC 7731 Synonym
- 4-Methyl-3-nitrophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.15300000000002 g/mol | RDKit | |
| 152.153 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDIIPKWHAQGCJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | 4-Methyl-3-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.48542 | RDKit |
| 1.4854 | RDKit | |
| Molar Refractivity | 42.24580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 152.15 g/mol. Edit any field — others recompute live.
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